Terbufos_CONF105_water

Title:	Terbufos_CONF105_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391179
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H21O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Terbufos_CONF105_water
S	2.851221	0.214696	0.731431
S	-0.124212	0.391358	0.995879
S	-1.167938	-0.337185	-2.170926
P	-1.617745	0.435115	-0.461574
O	-2.831729	-0.249676	0.329960
O	-2.106795	1.945593	-0.623935
C	3.078198	-1.386007	-0.160399
C	4.259336	-2.035830	0.554555
C	1.846257	-2.271954	-0.049254
C	3.427152	-1.128302	-1.619319
C	1.349438	0.899866	0.026748
C	-3.135998	-1.657494	0.245042
C	-2.088324	2.956435	0.405753
C	-2.243184	-2.501623	1.119973
C	-3.089837	2.717913	1.508308
H	4.035789	-2.239998	1.602467
H	4.493435	-2.986928	0.072532
H	5.155805	-1.414946	0.509222
H	1.565795	-2.445636	0.989482
H	2.062342	-3.240715	-0.506835
H	0.985390	-1.852473	-0.571530
H	2.621192	-0.622915	-2.153513
H	4.329733	-0.524692	-1.714442
H	3.602611	-2.079280	-2.128233
H	1.430959	1.984830	0.059786
H	1.219585	0.600475	-1.014078
H	-4.174300	-1.734945	0.563111
H	-3.078853	-1.976449	-0.797234
H	-1.077134	3.043351	0.807820
H	-2.314559	3.881047	-0.122137
H	-1.209369	-2.507375	0.773840
H	-2.262048	-2.165333	2.156830
H	-2.605089	-3.530043	1.096319
H	-3.103427	3.595137	2.155940
H	-4.096844	2.579820	1.115334
H	-2.833867	1.859975	2.129542

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C7	1.846383
S1	C11	1.794823
S2	C11	1.835603
S2	P4	2.087277
S3	P4	1.928901
P4	O6	1.595956
P4	O5	1.602879
O5	C12	1.442824
O6	C13	1.443052
C7	C10	1.522047
C7	C9	1.521491
C7	C8	1.525948
C8	H18	1.091425
C8	H17	1.091667
C8	H16	1.090769
C9	H20	1.092964
C9	H21	1.090793
C9	H19	1.089861
C10	H23	1.089975
C10	H22	1.091032
C10	H24	1.092766
C11	H25	1.088524
C11	H26	1.090787
C12	H27	1.088686
C12	H28	1.091484
C12	C14	1.508368
C13	H29	1.091658
C13	H30	1.088466
C13	C15	1.508492
C14	H31	1.090236
C14	H32	1.090192
C14	H33	1.090496
C15	H35	1.089753
C15	H36	1.089729
C15	H34	1.090474

Solvation input


CPCM Dielectric	-0.01965732Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2042.18548318	Eh
Nuclear Repulsion	1713.25347296	Eh
Electronic Energy	-3755.43895614	Eh
One Electron Energy	-6221.62377296	Eh
Two Electron Energy	2466.18481682	Eh
Potential Energy	-4079.14380296	Eh
Kinetic Energy	2036.95831978	Eh
Virial Ratio	2.00256616
Dispersion correction	-0.018638798	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.95735	-8.04300	-0.08565
y	-10.40798	10.29833	-0.10966
z	5.37888	-4.28037	1.09852
μ [Debye]			2.81452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18548318	Eh
Final Single Point Energy	-2042.20412198
CPCM Dielectric	-0.01965732	Eh
Nuclear Repulsion	1713.25347296	Eh
Dispersion correction	-0.018638798	Eh

Report data

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